We employ the ring polymer molecular dynamics (RPMD) method to directly simulate ferrous-ferric electron transfer (ET) in liquid ambient water at a variety of driving forces.  Detailed calculations in the normal, activationless, and inverted regimes of ET are presented and compared to kinetic and mechanistic predictions of Marcus Theory. Direct simulation of quantum-mechanical systems with path-integral-based methods allows investigation of quantum-mechanical processes in large, complex systems. These methods bridge the time- and length-scale separations that make such problems challenging for existing classical molecular dynamics and ab-initio approaches.

Direct simulation of electron transfer with ring polymer molecular dynamics

241st National Meeting (2011)

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